| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(csc1NC(=O)C[NH+]2CCc3c(sc(c3C#N)N)C2)c4ccc(cc4)C |
| Molar mass | 481.13681 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23221 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.497041 |
| InChI | InChI=1/C24H25N4O3S2/c1-3-31-24(30)21-18(15-6-4-14(2)5-7-15)13-32-23(21)27-20(29)12-28-9-8-16-17(10-25)22(26)33-19(16)11-28/h4-7,13,28H,3,8-9,11-12,26H2,1-2H3,(H,27,29)/f/h27H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2160.128463 |
| Input SMILES | CCOC(=O)c1c(scc1c1ccc(cc1)C)NC(=O)C[NH+]1CCc2c(C1)sc(c2C#N)N |
| Number of orbitals | 553 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H25N4O3S2/c1-3-31-24(30)21-18(15-6-4-14(2)5-7-15)13-32-23(21)27-20(29)12-28-9-8-16-17(10-25)22(26)33-19(16)11-28/h4-7,13,28H,3,8-9,11-12,26H2,1-2H3,(H,27,29) |
| Total Energy | -2160.097868 |
| Entropy | 3.346202D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2160.096924 |
| Standard InChI Key | InChIKey=QCFJTOMFTBJQCF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)C[NH]2CCC3=C(C2)S[C](N)[C]3C#N)SC=C1[C]4[CH][CH][C](C)[CH][CH]4 |
| SMILES | CCOC(=O)[C]1[C](SC=[C]1[C]1[CH][CH][C]([CH][CH]1)C)[NH][C](=O)C[NH]1CC[C]2=C(C1)S[C]([C]2C#N)N |
| Gibbs energy | -2160.196691 |
| Thermal correction to Energy | 0.527637 |
| Thermal correction to Enthalpy | 0.528581 |
| Thermal correction to Gibbs energy | 0.428813 |
