| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(cn2Cc3ccc(c(c3)Cl)Cl)/C=C\4/C(=O)N(C(=N4)[S-])C5CCCCC5 |
| Molar mass | 482.08606 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.34131 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.454106 |
| InChI | InChI=1/C25H23Cl2N3OS/c26-20-11-10-16(12-21(20)27)14-29-15-17(19-8-4-5-9-23(19)29)13-22-24(31)30(25(32)28-22)18-6-2-1-3-7-18/h4-5,8-13,15,18H,1-3,6-7,14H2,(H,28,32)/b22-13-/f/h32H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2513.832107 |
| Input SMILES | [S-]C1=N/C(=C\c2cn(c3c2cccc3)Cc2ccc(c(c2)Cl)Cl)/C(=O)N1C1CCCCC1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C25H23Cl2N3OS/c26-20-11-10-16(12-21(20)27)14-29-15-17(19-8-4-5-9-23(19)29)13-22-24(31)30(25(32)28-22)18-6-2-1-3-7-18/h4-5,8-13,15,18H,1-3,6-7,14H2,(H,28,32)/b22-13- |
| Total Energy | -2513.806228 |
| Entropy | 2.958578D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2513.805284 |
| Standard InChI Key | InChIKey=WDHKJQMPWIGORL-XKZIYDEJSA-N |
| Final Isomeric SMILES | S[C]1[N]C(=C\C2=CN(C[C]3[CH][CH][C](Cl)[C](Cl)[CH]3)[C]4[CH][CH][CH][CH][C]24)/C(=O)N1C5CCCCC5 |
| SMILES | O=C1/[C]([N][C](S)N1C1CCCCC1)=C/[C]1=CN([C]2[C]1[CH][CH][CH][CH]2)C[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -2513.893494 |
| Thermal correction to Energy | 0.479985 |
| Thermal correction to Enthalpy | 0.480929 |
| Thermal correction to Gibbs energy | 0.392719 |
