| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)[C@H]2c3c4ccccc4ccc3Oc5c2c(=[NH2+])n(cn5)CCCN6CCOCC6 |
| Molar mass | 503.39612 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.22053 |
| Number of basis functions | 642 |
| Zero Point Vibrational Energy | 0.858325 |
| InChI | InChI=1/C29H51N4O3/c1-34-22-10-7-21(8-11-22)25-26-23-6-3-2-5-20(23)9-12-24(26)36-29-27(25)28(30)33(19-31-29)14-4-13-32-15-17-35-18-16-32/h20-27,29,31H,2-19,30H2,1H3/t20-,21-,22-,23+,24+,25-,26+,27+,29-/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1569.17076 |
| Input SMILES | COc1ccc(cc1)[C@H]1c2c(ccc3c2cccc3)Oc2c1c(=[NH2+])n(cn2)CCCN1CCOCC1 |
| Number of orbitals | 642 |
| Number of virtual orbitals | 504 |
| Standard InChI | InChI=1S/C29H51N4O3/c1-34-22-10-7-21(8-11-22)25-26-23-6-3-2-5-20(23)9-12-24(26)36-29-27(25)28(30)33(19-31-29)14-4-13-32-15-17-35-18-16-32/h20-27,29,31H,2-19,30H2,1H3/t20-,21-,22-,23+,24+,25-,26+,27+,29-/m0/s1 |
| Total Energy | -1569.138316 |
| Entropy | 3.355828D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1569.137371 |
| Standard InChI Key | InChIKey=YILOBYCUMAQBGZ-WMUJWQMHSA-N |
| Final Isomeric SMILES | CO[C@@H]1CC[C@H](CC1)[C@@H]2[C@@H]3[C](N)N(CCCN4CCOCC4)CN[C@H]3O[C@@H]5CC[C@@H]6CCCC[C@H]6[C@@H]25 |
| SMILES | CO[C@@H]1CC[C@H](CC1)[C@H]1[C@H]2[C@@H](CC[C@H]3[C@H]2CCCC3)O[C@H]2[C@H]1[C]([NH2])[N](CN2)CCCN1CCOCC1 |
| Gibbs energy | -1569.237425 |
| Thermal correction to Energy | 0.890769 |
| Thermal correction to Enthalpy | 0.891713 |
| Thermal correction to Gibbs energy | 0.79166 |
