| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(CCC)C(=O)c1ccc(cc1)NC(=S)NC(=O)c2ccc(cc2)O[C@@H](C)CC |
| Molar mass | 455.22426 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.96882 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.587819 |
| InChI | InChI=1/C25H33N3O3S/c1-5-16-28(17-6-2)24(30)20-8-12-21(13-9-20)26-25(32)27-23(29)19-10-14-22(15-11-19)31-18(4)7-3/h8-15,18H,5-7,16-17H2,1-4H3,(H2,26,27,29,32)/t18-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1750.814127 |
| Input SMILES | CCCN(C(=O)c1ccc(cc1)NC(=S)NC(=O)c1ccc(cc1)O[C@H](CC)C)CCC |
| Number of orbitals | 550 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C25H33N3O3S/c1-5-16-28(17-6-2)24(30)20-8-12-21(13-9-20)26-25(32)27-23(29)19-10-14-22(15-11-19)31-18(4)7-3/h8-15,18H,5-7,16-17H2,1-4H3,(H2,26,27,29,32)/t18-/m0/s1 |
| Total Energy | -1750.782004 |
| Entropy | 3.490525D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1750.78106 |
| Standard InChI Key | InChIKey=DBUNDNVTDIIJMK-SFHVURJKSA-N |
| Final Isomeric SMILES | CCCN(CCC)C(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)[C]2[CH][CH][C]([CH][CH]2)O[C@@H](C)CC |
| SMILES | CCCN(C(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)[C]1[CH][CH][C]([CH][CH]1)O[C@H](CC)C)CCC |
| Gibbs energy | -1750.88513 |
| Thermal correction to Energy | 0.619942 |
| Thermal correction to Enthalpy | 0.620886 |
| Thermal correction to Gibbs energy | 0.516816 |
