| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(C)S(=O)(=O)c1ccc2c(c1)nc(n2C3CCCC3)SCC(=O)c4ccccc4 |
| Molar mass | 485.18069 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49426 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.5693 |
| InChI | InChI=1/C25H31N3O3S2/c1-3-4-16-27(2)33(30,31)21-14-15-23-22(17-21)26-25(28(23)20-12-8-9-13-20)32-18-24(29)19-10-6-5-7-11-19/h5-7,10-11,14-15,17,20H,3-4,8-9,12-13,16,18H2,1-2H3 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2147.08685 |
| Input SMILES | CCCCN(S(=O)(=O)c1ccc2c(c1)nc(n2C1CCCC1)SCC(=O)c1ccccc1)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H31N3O3S2/c1-3-4-16-27(2)33(30,31)21-14-15-23-22(17-21)26-25(28(23)20-12-8-9-13-20)32-18-24(29)19-10-6-5-7-11-19/h5-7,10-11,14-15,17,20H,3-4,8-9,12-13,16,18H2,1-2H3 |
| Total Energy | -2147.056269 |
| Entropy | 3.354956D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2147.055325 |
| Standard InChI Key | InChIKey=DRJZELPEHHBCJU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN(C)[S](=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)[N][C](SCC(=O)[C]3[CH][CH][CH][CH][CH]3)N2C4CCCC4 |
| SMILES | CCCCN(S(=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)[N][C]([N@]2C1CCCC1)SCC(=O)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -2147.155353 |
| Thermal correction to Energy | 0.599881 |
| Thermal correction to Enthalpy | 0.600825 |
| Thermal correction to Gibbs energy | 0.500797 |
