| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=[NH+][C@H]3[C@H](CCCC3=c2c1)NC[C@@H]4[C@H]5C[C@H]6C(=C)CCC[C@@]6(C[C@H]5OC4=O)C |
| Molar mass | 433.2855 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.5307 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.655678 |
| InChI | InChI=1/C28H37N2O2/c1-16-9-10-23-19(12-16)18-7-4-8-24(26(18)30-23)29-15-21-20-13-22-17(2)6-5-11-28(22,3)14-25(20)32-27(21)31/h9-10,12,20-22,24-26,29-30H,2,4-8,11,13-15H2,1,3H3/t20-,21-,22+,24+,25-,26-,28-/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1339.656762 |
| Input SMILES | O=C1O[C@H]2[C@@H]([C@H]1CN[C@H]1CCCC3=c4c(=[NH+][C@@H]13)ccc(c4)C)C[C@@H]1[C@](C2)(C)CCCC1=C |
| Number of orbitals | 554 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C28H37N2O2/c1-16-9-10-23-19(12-16)18-7-4-8-24(26(18)30-23)29-15-21-20-13-22-17(2)6-5-11-28(22,3)14-25(20)32-27(21)31/h9-10,12,20-22,24-26,29-30H,2,4-8,11,13-15H2,1,3H3/t20-,21-,22+,24+,25-,26-,28-/m1/s1 |
| Total Energy | -1339.63061 |
| Entropy | 2.807345D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1339.629666 |
| Standard InChI Key | InChIKey=CXNPFIRXUXCMAJ-BRBUTVNVSA-N |
| Final Isomeric SMILES | CC1=CC2=C3CCC[C@H](NC[C@@H]4[C@H]5C[C@H]6C(=C)CCC[C@]6(C)C[C@H]5OC4=O)[C@@H]3N[C]2C=C1 |
| SMILES | O=C1O[C@H]2[C@@H]([C@H]1CN[C@H]1CCCC3=[C]4[C]([NH][C@@H]13)[CH]=[CH][C](=[CH]4)C)C[C@@H]1[C@](C2)(C)CCCC1=C |
| Gibbs energy | -1339.713367 |
| Thermal correction to Energy | 0.68183 |
| Thermal correction to Enthalpy | 0.682774 |
| Thermal correction to Gibbs energy | 0.599073 |
