| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)NC(=O)c3ccc(c(c3)Br)OCCC(C)C |
| Molar mass | 521.062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07413 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.471766 |
| InChI | InChI=1/C22H24BrN3O5S/c1-14(2)10-11-30-20-9-4-16(13-19(20)23)22(27)24-17-5-7-18(8-6-17)32(28,29)26-21-12-15(3)31-25-21/h4-9,12-14H,10-11H2,1-3H3,(H,24,27)(H,25,26)/f/h24,26H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -4351.554489 |
| Input SMILES | CC(CCOc1ccc(cc1Br)C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C22H24BrN3O5S/c1-14(2)10-11-30-20-9-4-16(13-19(20)23)22(27)24-17-5-7-18(8-6-17)32(28,29)26-21-12-15(3)31-25-21/h4-9,12-14H,10-11H2,1-3H3,(H,24,27)(H,25,26) |
| Total Energy | -4351.524553 |
| Entropy | 3.327620D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4351.523609 |
| Standard InChI Key | InChIKey=FVYGUXXYDYEGAT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CCO[C]1[CH][CH][C]([CH][C]1Br)C(=O)N[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)N[C]3[N]OC(=C3)C |
| SMILES | CC(CCO[C]1[CH][CH][C]([CH][C]1Br)C(=O)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[N]OC(=[CH]1)C)C |
| Gibbs energy | -4351.622822 |
| Thermal correction to Energy | 0.501702 |
| Thermal correction to Enthalpy | 0.502646 |
| Thermal correction to Gibbs energy | 0.403434 |
