| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1CNC(=O)CSc3nnc(s3)NC(=O)c4ccc(o4)Br)OCO2 |
| Molar mass | 495.95107 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45072 |
| Number of basis functions | 484 |
| Zero Point Vibrational Energy | 0.317597 |
| InChI | InChI=1/C17H13BrN4O5S2/c18-13-4-3-11(27-13)15(24)20-16-21-22-17(29-16)28-7-14(23)19-6-9-1-2-10-12(5-9)26-8-25-10/h1-5H,6-8H2,(H,19,23)(H,20,21,24)/f/h19-20H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -4607.976694 |
| Input SMILES | O=C(NCc1ccc2c(c1)OCO2)CSc1nnc(s1)NC(=O)c1ccc(o1)Br |
| Number of orbitals | 484 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C17H13BrN4O5S2/c18-13-4-3-11(27-13)15(24)20-16-21-22-17(29-16)28-7-14(23)19-6-9-1-2-10-12(5-9)26-8-25-10/h1-5H,6-8H2,(H,19,23)(H,20,21,24) |
| Total Energy | -4607.951548 |
| Entropy | 3.050813D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4607.950604 |
| Standard InChI Key | InChIKey=YIUXCVHZTKVLNV-UHFFFAOYSA-N |
| Final Isomeric SMILES | Brc1oc(cc1)C(=O)Nc2sc(SCC(=O)NC[C]3[CH][CH][C]4OCO[C]4[CH]3)nn2 |
| SMILES | O=C(NC[C]1[CH][CH][C]2[C]([CH]1)OCO2)CSc1nnc(s1)NC(=O)C1=[CH][CH]=C(O1)Br |
| Gibbs energy | -4608.041564 |
| Thermal correction to Energy | 0.342742 |
| Thermal correction to Enthalpy | 0.343686 |
| Thermal correction to Gibbs energy | 0.252726 |
