| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)N2C(=O)c3cc4c(n3C[C@]2(C)C(=O)NC5CCCCCC5)ccs4 |
| Molar mass | 465.20861 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68011 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.57674 |
| InChI | InChI=1/C26H31N3O3S/c1-3-32-20-12-10-19(11-13-20)29-24(30)22-16-23-21(14-15-33-23)28(22)17-26(29,2)25(31)27-18-8-6-4-5-7-9-18/h10-16,18H,3-9,17H2,1-2H3,(H,27,31)/t26-/m1/s1/f/h27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1787.497813 |
| Input SMILES | CCOc1ccc(cc1)N1C(=O)c2cc3c(n2C[C@]1(C)C(=O)NC1CCCCCC1)ccs3 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C26H31N3O3S/c1-3-32-20-12-10-19(11-13-20)29-24(30)22-16-23-21(14-15-33-23)28(22)17-26(29,2)25(31)27-18-8-6-4-5-7-9-18/h10-16,18H,3-9,17H2,1-2H3,(H,27,31)/t26-/m1/s1 |
| Total Energy | -1787.469143 |
| Entropy | 3.102063D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1787.468199 |
| Standard InChI Key | InChIKey=QFVMLBHUYUDNFY-AREMUKBSSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)N2C(=O)C3=C[C]4SC=C[C]4N3C[C@]2(C)C(=O)NC5CCCCCC5 |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)N1C(=O)C2=[CH][C]3[C]([CH]=CS3)N2C[C@]1(C)C(=O)NC1CCCCCC1 |
| Gibbs energy | -1787.560687 |
| Thermal correction to Energy | 0.605409 |
| Thermal correction to Enthalpy | 0.606353 |
| Thermal correction to Gibbs energy | 0.513865 |
