| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)nc(c(n2)NS(=O)(=O)c3ccc(cc3)Cl)Nc4ccc5c(c4)[nH]c(=O)[nH]5 |
| Molar mass | 466.06149 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.90187 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.368989 |
| InChI | InChI=1/C21H15ClN6O3S/c22-12-5-8-14(9-6-12)32(30,31)28-20-19(24-15-3-1-2-4-16(15)25-20)23-13-7-10-17-18(11-13)27-21(29)26-17/h1-11H,(H,23,24)(H,25,28)(H2,26,27,29)/f/h23,26-28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2211.851468 |
| Input SMILES | Clc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2c(c1)[nH]c(=O)[nH]2 |
| Number of orbitals | 518 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C21H15ClN6O3S/c22-12-5-8-14(9-6-12)32(30,31)28-20-19(24-15-3-1-2-4-16(15)25-20)23-13-7-10-17-18(11-13)27-21(29)26-17/h1-11H,(H,23,24)(H,25,28)(H2,26,27,29) |
| Total Energy | -2211.827287 |
| Entropy | 2.808821D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2211.826343 |
| Standard InChI Key | InChIKey=LUGQWQBLRXPSJD-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)NC2=N[C]3[CH][CH][CH][CH][C]3N=C2N[C]4[CH][CH][C]5NC(=O)N[C]5[CH]4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1=[N][C]2[CH][CH][CH][CH][C]2[N]=[C]1N[C]1[CH][CH][C]2[C]([CH]1)NC(=O)N2 |
| Gibbs energy | -2211.910088 |
| Thermal correction to Energy | 0.39317 |
| Thermal correction to Enthalpy | 0.394115 |
| Thermal correction to Gibbs energy | 0.31037 |
