| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nc(no1)C2(CCCCC2)NC(=O)c3ccc(c(c3)S(=O)(=O)NC4CCCC4)OC |
| Molar mass | 462.19369 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.74107 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.554613 |
| InChI | InChI=1/C22H30N4O5S/c1-15-23-21(25-31-15)22(12-6-3-7-13-22)24-20(27)16-10-11-18(30-2)19(14-16)32(28,29)26-17-8-4-5-9-17/h10-11,14,17,26H,3-9,12-13H2,1-2H3,(H,24,27)/f/h24H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1839.547178 |
| Input SMILES | COc1ccc(cc1S(=O)(=O)NC1CCCC1)C(=O)NC1(CCCCC1)c1noc(n1)C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C22H30N4O5S/c1-15-23-21(25-31-15)22(12-6-3-7-13-22)24-20(27)16-10-11-18(30-2)19(14-16)32(28,29)26-17-8-4-5-9-17/h10-11,14,17,26H,3-9,12-13H2,1-2H3,(H,24,27) |
| Total Energy | -1839.517862 |
| Entropy | 3.206104D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1839.516918 |
| Standard InChI Key | InChIKey=HKCQJOJYBHZLTB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1[S](=O)(=O)NC2CCCC2)C(=O)NC3(CCCCC3)c4noc(C)n4 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1S(=O)(=O)NC1CCCC1)C(=O)NC1(CCCCC1)[C]1=NOC(=[N]1)C |
| Gibbs energy | -1839.612508 |
| Thermal correction to Energy | 0.583928 |
| Thermal correction to Enthalpy | 0.584873 |
| Thermal correction to Gibbs energy | 0.489283 |
