| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1CCc2c(c(c3c(c2S(=O)(=O)N4CCN(CC4)CC(=O)N5CCCC5)OCO3)OC)C1 |
| Molar mass | 480.20426 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64012 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.589615 |
| InChI | InChI=1/C22H32N4O6S/c1-23-8-5-16-17(13-23)19(30-2)20-21(32-15-31-20)22(16)33(28,29)26-11-9-24(10-12-26)14-18(27)25-6-3-4-7-25/h3-15H2,1-2H3 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1915.494349 |
| Input SMILES | COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)CC(=O)N1CCCC1 |
| Number of orbitals | 563 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C22H32N4O6S/c1-23-8-5-16-17(13-23)19(30-2)20-21(32-15-31-20)22(16)33(28,29)26-11-9-24(10-12-26)14-18(27)25-6-3-4-7-25/h3-15H2,1-2H3 |
| Total Energy | -1915.464985 |
| Entropy | 3.136341D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1915.464041 |
| Standard InChI Key | InChIKey=VTTBUTHGKDZSIZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[C]2CN(C)CC[C]2[C]([C]3OCO[C]13)[S]([O])(=O)N4CCN(CC4)CC(=O)N5CCCC5 |
| SMILES | CO[C]1[C]2[C]([C]([C]3[C]1OCO3)[S@@]([O])(=O)N1CCN(CC1)CC(=O)N1CCCC1)CCN(C2)C |
| Gibbs energy | -1915.557551 |
| Thermal correction to Energy | 0.618978 |
| Thermal correction to Enthalpy | 0.619922 |
| Thermal correction to Gibbs energy | 0.526412 |
