| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c2ccc(cc2n(c1=O)C)S(=O)(=O)N(Cc3ccccc3)C(=O)c4ccccc4Br |
| Molar mass | 513.03579 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.03413 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.427353 |
| InChI | InChI=1/C23H20BrN3O4S/c1-25-20-13-12-17(14-21(20)26(2)23(25)29)32(30,31)27(15-16-8-4-3-5-9-16)22(28)18-10-6-7-11-19(18)24/h3-14H,15H2,1-2H3 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -4312.362862 |
| Input SMILES | Brc1ccccc1C(=O)N(S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C)Cc1ccccc1 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H20BrN3O4S/c1-25-20-13-12-17(14-21(20)26(2)23(25)29)32(30,31)27(15-16-8-4-3-5-9-16)22(28)18-10-6-7-11-19(18)24/h3-14H,15H2,1-2H3 |
| Total Energy | -4312.335787 |
| Entropy | 3.008016D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4312.334843 |
| Standard InChI Key | InChIKey=MQGOYGSZYORYOD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1[C]2[CH][CH][C]([CH][C]2N(C)C1=O)[S]([O])(=O)N(C[C]3[CH][CH][CH][CH][CH]3)C(=O)[C]4[CH][CH][CH][CH][C]4Br |
| SMILES | Br[C]1[CH][CH][CH][CH][C]1C(=O)N([S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)N(C)C(=O)N2C)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -4312.424527 |
| Thermal correction to Energy | 0.454429 |
| Thermal correction to Enthalpy | 0.455373 |
| Thermal correction to Gibbs energy | 0.365689 |
