| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/NCCc3ccccn3)\[O-])c4ccc(cc4)Cl)C(=O)OCCOC |
| Molar mass | 525.13633 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.97995 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.522117 |
| InChI | InChI=1/C26H26ClN4O4S/c1-17-23(25(33)35-14-13-34-2)24(18-6-8-19(27)9-7-18)31-21(16-36-26(31)30-17)15-22(32)29-12-10-20-5-3-4-11-28-20/h3-9,11,15-16,24,29H,10,12-14H2,1-2H3/t24-/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2373.439587 |
| Input SMILES | COCCOC(=O)C1=C(C)N=C2N([C@@H]1c1ccc(cc1)Cl)C(=CS2)/C=C(/NCCc1ccccn1)\[O-] |
| Number of orbitals | 600 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C26H26ClN4O4S/c1-17-23(25(33)35-14-13-34-2)24(18-6-8-19(27)9-7-18)31-21(16-36-26(31)30-17)15-22(32)29-12-10-20-5-3-4-11-28-20/h3-9,11,15-16,24,29H,10,12-14H2,1-2H3/t24-/m1/s1 |
| Total Energy | -2373.407053 |
| Entropy | 3.527084D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2373.406108 |
| Standard InChI Key | InChIKey=XFKRHVAAAPUDLF-XMMPIXPASA-N |
| Final Isomeric SMILES | COCCOC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])NCC[C]3[CH][CH][CH][CH][N]3)N2[C@@H]1[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | COCCO[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][C]([CH][CH]1)Cl)[C](=CS2)[CH][C]([O])NCC[C]1[CH][CH][CH][CH][N]1)C)=O |
| Gibbs energy | -2373.511268 |
| Thermal correction to Energy | 0.554651 |
| Thermal correction to Enthalpy | 0.555595 |
| Thermal correction to Gibbs energy | 0.450436 |
