| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cccc2Cn3cc(cn3)NC(=S)Nc4ccc(cc4)S(=O)(=O)[N-]c5ncccn5 |
| Molar mass | 514.11199 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.00498 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.453767 |
| InChI | InChI=1/C25H21N7O2S2/c33-36(34,31-24-26-13-4-14-27-24)22-11-9-20(10-12-22)29-25(35)30-21-15-28-32(17-21)16-19-7-3-6-18-5-1-2-8-23(18)19/h1-15,17,29-30,35H,16H2 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2283.736491 |
| Input SMILES | S=C(Nc1cnn(c1)Cc1cccc2c1cccc2)Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C25H21N7O2S2/c33-36(34,31-24-26-13-4-14-27-24)22-11-9-20(10-12-22)29-25(35)30-21-15-28-32(17-21)16-19-7-3-6-18-5-1-2-8-23(18)19/h1-15,17,29-30,35H,16H2 |
| Total Energy | -2283.708053 |
| Entropy | 3.321617D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2283.707109 |
| Standard InChI Key | InChIKey=ZCDXDOJKCFGQOD-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S]([O])([N][C]1[N][CH][CH][CH][N]1)[C]2[CH][CH][C]([CH][CH]2)N[C](S)N[C]3[CH][N]N([CH]3)CC4=CC=C[C]5C=CC=C[C]45 |
| SMILES | S[C]([NH][C]1[CH][CH][C]([CH][CH]1)[S]([N][C]1[N][CH][CH][CH][N]1)([O])[O])N[C]1[CH][N][N]([CH]1)C[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -2283.806143 |
| Thermal correction to Energy | 0.482205 |
| Thermal correction to Enthalpy | 0.483149 |
| Thermal correction to Gibbs energy | 0.384114 |
