| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=c2n(c(=O)/c(=C/C3=c4ccccc4=[NH+]C3)/s2)[C@H]1c5ccc(cc5OC)OC)C |
| Molar mass | 504.15932 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.44769 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.528916 |
| InChI | InChI=1/C27H26N3O5S/c1-5-35-26(32)23-15(2)29-27-30(24(23)19-11-10-17(33-3)13-21(19)34-4)25(31)22(36-27)12-16-14-28-20-9-7-6-8-18(16)20/h6-13,24,28H,5,14H2,1-4H3/t24-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1972.010331 |
| Input SMILES | CCOC(=O)C1=C(C)N=c2n([C@H]1c1ccc(cc1OC)OC)c(=O)/c(=C/C1=c3ccccc3=[NH+]C1)/s2 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C27H26N3O5S/c1-5-35-26(32)23-15(2)29-27-30(24(23)19-11-10-17(33-3)13-21(19)34-4)25(31)22(36-27)12-16-14-28-20-9-7-6-8-18(16)20/h6-13,24,28H,5,14H2,1-4H3/t24-/m0/s1 |
| Total Energy | -1971.978795 |
| Entropy | 3.296763D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1971.97785 |
| Standard InChI Key | InChIKey=GMAKJZOXPXHRFE-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)N=C2SC(=C[C]3CN[C]4C=CC=C[C]34)C(=O)N2[C@H]1[C]5[CH][CH][C]([CH][C]5OC)OC |
| SMILES | CCOC(=O)C1=C(C)N=c2n([C@H]1[C]1[CH][CH][C]([CH][C]1OC)OC)c(=O)/c(=[CH][C]1[C]3[CH]=[CH][CH]=[CH][C]3[NH]C1)/s2 |
| Gibbs energy | -1972.076143 |
| Thermal correction to Energy | 0.560453 |
| Thermal correction to Enthalpy | 0.561397 |
| Thermal correction to Gibbs energy | 0.463104 |
