| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C3=NN[C@@H](O3)SCC(=O)Nc4ccc5c(c4)CCC5 |
| Molar mass | 393.13852 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.66101 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.424014 |
| InChI | InChI=1/C21H21N4O2S/c26-19(23-15-9-8-13-4-3-5-14(13)10-15)12-28-21-25-24-20(27-21)17-11-22-18-7-2-1-6-16(17)18/h1-2,6-10,21-22,25H,3-5,11-12H2,(H,23,26)/t21-/m0/s1/f/h23H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1571.830264 |
| Input SMILES | O=C(Nc1ccc2c(c1)CCC2)CS[C@H]1NN=C(O1)C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 466 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C21H21N4O2S/c26-19(23-15-9-8-13-4-3-5-14(13)10-15)12-28-21-25-24-20(27-21)17-11-22-18-7-2-1-6-16(17)18/h1-2,6-10,21-22,25H,3-5,11-12H2,(H,23,26)/t21-/m0/s1 |
| Total Energy | -1571.807477 |
| Entropy | 2.750964D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1571.806533 |
| Standard InChI Key | InChIKey=FYYMXNYOYAWXCU-NRFANRHFSA-N |
| Final Isomeric SMILES | O=C(CS[C@H]1NN=C(O1)C2=C3C=CC=C[C]3NC2)N[C]4[CH][CH][C]5CCC[C]5[CH]4 |
| SMILES | O=C(N[C]1[CH][CH][C]2[C]([CH]1)CCC2)CS[C@H]1NN=C(O1)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1571.888553 |
| Thermal correction to Energy | 0.446801 |
| Thermal correction to Enthalpy | 0.447746 |
| Thermal correction to Gibbs energy | 0.365726 |
