| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)SCc2c3c(n[nH]2)OC(=C([C@@H]3c4ccc(c(c4)OC)OC(C)C)C#N)N |
| Molar mass | 462.17256 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84828 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.508759 |
| InChI | InChI=1/C25H26N4O3S/c1-14(2)31-20-10-7-16(11-21(20)30-4)22-18(12-26)24(27)32-25-23(22)19(28-29-25)13-33-17-8-5-15(3)6-9-17/h5-11,14,22H,13,27H2,1-4H3,(H,28,29)/t22-/m0/s1/f/h28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1801.17607 |
| Input SMILES | N#CC1=C(N)Oc2c([C@H]1c1ccc(c(c1)OC)OC(C)C)c(CSc1ccc(cc1)C)[nH]n2 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C25H26N4O3S/c1-14(2)31-20-10-7-16(11-21(20)30-4)22-18(12-26)24(27)32-25-23(22)19(28-29-25)13-33-17-8-5-15(3)6-9-17/h5-11,14,22H,13,27H2,1-4H3,(H,28,29)/t22-/m0/s1 |
| Total Energy | -1801.145654 |
| Entropy | 3.351970D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1801.144709 |
| Standard InChI Key | InChIKey=XINNVFXNJHVGCY-QFIPXVFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC(C)C)[C@@H]2[C]3[C](CS[C]4[CH][CH][C](C)[CH][CH]4)N[N][C]3OC(=C2C#N)N |
| SMILES | N#CC1=C(N)O[C]2[C]([C]([NH][N]2)CS[C]2[CH][CH][C]([CH][CH]2)C)[C@H]1[C]1[CH][CH][C]([C]([CH]1)OC)OC(C)C |
| Gibbs energy | -1801.244648 |
| Thermal correction to Energy | 0.539176 |
| Thermal correction to Enthalpy | 0.54012 |
| Thermal correction to Gibbs energy | 0.440181 |
