| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(o1)C(=O)N(C[C@H]2CCCO2)CC3CC[NH+](CC3)C4Cc5ccccc5C4 |
| Molar mass | 439.25968 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3495 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.630574 |
| InChI | InChI=1/C26H35N2O4/c1-30-25-9-8-24(32-25)26(29)28(18-23-7-4-14-31-23)17-19-10-12-27(13-11-19)22-15-20-5-2-3-6-21(20)16-22/h2-3,5-6,8-9,19,22-23,27H,4,7,10-18H2,1H3/t23-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1412.458729 |
| Input SMILES | COc1ccc(o1)C(=O)N(C[C@H]1CCCO1)CC1CC[NH+](CC1)C1Cc2c(C1)cccc2 |
| Number of orbitals | 550 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C26H35N2O4/c1-30-25-9-8-24(32-25)26(29)28(18-23-7-4-14-31-23)17-19-10-12-27(13-11-19)22-15-20-5-2-3-6-21(20)16-22/h2-3,5-6,8-9,19,22-23,27H,4,7,10-18H2,1H3/t23-/m1/s1 |
| Total Energy | -1412.43137 |
| Entropy | 3.030421D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1412.430426 |
| Standard InChI Key | InChIKey=YNWAPVOMGDIUDK-HSZRJFAPSA-N |
| Final Isomeric SMILES | COc1oc(cc1)C(=O)N(CC2CC[NH](CC2)C3C[C]4[CH][CH][CH][CH][C]4C3)C[C@H]5CCCO5 |
| SMILES | COC1=[CH][CH]=C(O1)C(=O)N(C[C@H]1CCCO1)C[C@@H]1CC[N@H](CC1)[C@@H]1C[C]2[C]([CH][CH][CH][CH]2)C1 |
| Gibbs energy | -1412.520778 |
| Thermal correction to Energy | 0.657932 |
| Thermal correction to Enthalpy | 0.658877 |
| Thermal correction to Gibbs energy | 0.568524 |
