| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCC2=c3ccccc3=[NH+][C@H]2[C@@H]1c4c([nH]c(=O)n(c4=O)CCc5ccc(c(c5)OC)OC)[O-] |
| Molar mass | 491.22945 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.80768 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.601686 |
| InChI | InChI=1/C27H37N4O5/c1-4-30-13-12-18-17-7-5-6-8-19(17)28-23(18)24(30)22-25(32)29-27(34)31(26(22)33)14-11-16-9-10-20(35-2)21(15-16)36-3/h5-10,15,19,22-26,28,30,32-33H,4,11-14H2,1-3H3,(H,29,34)/t19-,22-,23-,24+,25+,26+/m1/s1/f/h29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1631.816224 |
| Input SMILES | COc1cc(ccc1OC)CCn1c(=O)[nH]c(c(c1=O)[C@@H]1[NH+](CC)CCC2=c3c(=[NH+][C@@H]12)cccc3)[O-] |
| Number of orbitals | 602 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C27H37N4O5/c1-4-30-13-12-18-17-7-5-6-8-19(17)28-23(18)24(30)22-25(32)29-27(34)31(26(22)33)14-11-16-9-10-20(35-2)21(15-16)36-3/h5-10,15,19,22-26,28,30,32-33H,4,11-14H2,1-3H3,(H,29,34)/t19-,22-,23-,24+,25+,26+/m1/s1 |
| Total Energy | -1631.785866 |
| Entropy | 3.234546D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1631.784922 |
| Standard InChI Key | InChIKey=QOWWECSVKMUVQI-YBYLWCFMSA-N |
| Final Isomeric SMILES | CC[NH]1CCC2=C3C=CC=C[C@H]3N[C@H]2[C@@H]1[C@@H]4[C@H](O)NC(=O)N(CCc5ccc(OC)c(OC)c5)[C@H]4O |
| SMILES | CC[NH]1CCC2=C3[C@H](N[C@H]2[C@@H]1[C@@H]1[C@H](O)NC(=O)N([C@H]1O)CCc1ccc(c(c1)OC)OC)C=CC=C3 |
| Gibbs energy | -1631.88136 |
| Thermal correction to Energy | 0.632043 |
| Thermal correction to Enthalpy | 0.632987 |
| Thermal correction to Gibbs energy | 0.536549 |
