| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(=O)NNS(=O)(=O)c2ccc(cc2)n3c(=O)c(c(cn3)Cl)Cl |
| Molar mass | 437.99563 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70052 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.301191 |
| InChI | InChI=1/C17H12Cl2N4O4S/c18-14-10-20-23(17(25)15(14)19)12-6-8-13(9-7-12)28(26,27)22-21-16(24)11-4-2-1-3-5-11/h1-10,22H,(H,21,24)/f/h21H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -2484.035383 |
| Input SMILES | O=C(c1ccccc1)NNS(=O)(=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)Cl |
| Number of orbitals | 456 |
| Number of virtual orbitals | 344 |
| Standard InChI | InChI=1S/C17H12Cl2N4O4S/c18-14-10-20-23(17(25)15(14)19)12-6-8-13(9-7-12)28(26,27)22-21-16(24)11-4-2-1-3-5-11/h1-10,22H,(H,21,24) |
| Total Energy | -2484.012697 |
| Entropy | 2.721248D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2484.011752 |
| Standard InChI Key | InChIKey=AGZMTRZAHYLHFL-UHFFFAOYSA-N |
| Final Isomeric SMILES | ClC1=C(Cl)C(=O)N(N=C1)[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)NNC(=O)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C([C]1[CH][CH][CH][CH][CH]1)NNS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)N1N=CC(=[C]([Cl])C1=O)Cl |
| Gibbs energy | -2484.092886 |
| Thermal correction to Energy | 0.323878 |
| Thermal correction to Enthalpy | 0.324822 |
| Thermal correction to Gibbs energy | 0.243688 |
