| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)n(n1C)c2ccccc2)n3c(nnn3)SCc4ccccc4Br |
| Molar mass | 456.03679 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.67849 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.366749 |
| InChI | InChI=1/C19H17BrN6OS/c1-13-17(18(27)26(24(13)2)15-9-4-3-5-10-15)25-19(21-22-23-25)28-12-14-8-6-7-11-16(14)20/h3-11H,12H2,1-2H3 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -4097.896653 |
| Input SMILES | Brc1ccccc1CSc1nnnn1c1c(C)n(n(c1=O)c1ccccc1)C |
| Number of orbitals | 473 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C19H17BrN6OS/c1-13-17(18(27)26(24(13)2)15-9-4-3-5-10-15)25-19(21-22-23-25)28-12-14-8-6-7-11-16(14)20/h3-11H,12H2,1-2H3 |
| Total Energy | -4097.872937 |
| Entropy | 2.829247D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4097.871993 |
| Standard InChI Key | InChIKey=USZODYBEDYOXBQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1N([C]2[CH][CH][CH][CH][CH]2)C(=O)C(=C1C)N3[N][N][N][C]3SC[C]4[CH][CH][CH][CH][C]4Br |
| SMILES | Cn1n([C]2[CH][CH][CH][CH][CH]2)c(=O)c(c1C)N1[N][N][N][C]1SC[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -4097.956347 |
| Thermal correction to Energy | 0.390465 |
| Thermal correction to Enthalpy | 0.391409 |
| Thermal correction to Gibbs energy | 0.307055 |
