| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)N(CCCOCC)CC(=O)N1CCc2c(ccs2)[C@H]1c3ccccc3 |
| Molar mass | 457.23991 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.9789 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.616951 |
| InChI | InChI=1/C25H35N3O3S/c1-3-5-14-26-25(30)27(15-9-17-31-4-2)19-23(29)28-16-12-22-21(13-18-32-22)24(28)20-10-7-6-8-11-20/h6-8,10-11,13,18,24H,3-5,9,12,14-17,19H2,1-2H3,(H,26,30)/t24-/m1/s1/f/h26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1751.934912 |
| Input SMILES | CCCCNC(=O)N(CC(=O)N1CCc2c([C@H]1c1ccccc1)ccs2)CCCOCC |
| Number of orbitals | 554 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C25H35N3O3S/c1-3-5-14-26-25(30)27(15-9-17-31-4-2)19-23(29)28-16-12-22-21(13-18-32-22)24(28)20-10-7-6-8-11-20/h6-8,10-11,13,18,24H,3-5,9,12,14-17,19H2,1-2H3,(H,26,30)/t24-/m1/s1 |
| Total Energy | -1751.903444 |
| Entropy | 3.425658D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1751.9025 |
| Standard InChI Key | InChIKey=CYRLMRQBYBZWAB-XMMPIXPASA-N |
| Final Isomeric SMILES | CCCCNC(=O)N(CCCOCC)CC(=O)N1CCc2sccc2[C@H]1[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CCCCNC(=O)N(CC(=O)N1CCC2=[C]([CH]=CS2)[C@H]1[C]1[CH][CH][CH][CH][CH]1)CCCOCC |
| Gibbs energy | -1752.004636 |
| Thermal correction to Energy | 0.648419 |
| Thermal correction to Enthalpy | 0.649363 |
| Thermal correction to Gibbs energy | 0.547227 |
