| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(C1CCCCC1)S(=O)(=O)c2ccc(cc2)C(=O)N(Cc3ccco3)c4nc5ccccc5s4 |
| Molar mass | 523.15995 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.88828 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.565097 |
| InChI | InChI=1/C26H28F3N3O3S/c1-16(33)31-19-7-9-32(15-19)25-13-18(6-8-30-25)17-2-5-24(21(12-17)26(27,28)29)36-20-3-4-22-23(14-20)35-11-10-34-22/h2-6,8,12,14,18-19,25,30H,7,9-11,13,15H2,1H3,(H,31,33)/t18-,19+,25+/m0/s1/f/h31H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2296.4998 |
| Input SMILES | CCN(S(=O)(=O)c1ccc(cc1)C(=O)N(c1nc2c(s1)cccc2)Cc1ccco1)C1CCCCC1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C26H28F3N3O3S/c1-16(33)31-19-7-9-32(15-19)25-13-18(6-8-30-25)17-2-5-24(21(12-17)26(27,28)29)36-20-3-4-22-23(14-20)35-11-10-34-22/h2-6,8,12,14,18-19,25,30H,7,9-11,13,15H2,1H3,(H,31,33)/t18-,19+,25+/m0/s1 |
| Total Energy | -2296.469337 |
| Entropy | 3.327922D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2296.468393 |
| Standard InChI Key | InChIKey=BURKSVZBPRLSGN-OSWQYVSFSA-N |
| Final Isomeric SMILES | CCN(C1CCCCC1)[S](O)(=O)c2ccc(cc2)C(=O)N(Cc3occc3)c4sc5ccccc5n4 |
| SMILES | CCN([S@](=O)(c1ccc(cc1)C(=O)N(c1nc2c(s1)cccc2)Cc1ccco1)O)C1CCCCC1 |
| Gibbs energy | -2296.567615 |
| Thermal correction to Energy | 0.59556 |
| Thermal correction to Enthalpy | 0.596504 |
| Thermal correction to Gibbs energy | 0.497282 |
