| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(ccn2)[C@H]3C4=C(C[C@@H](CC4=O)c5cccs5)Nc6n3ncn6 |
| Molar mass | 399.11538 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58297 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.384409 |
| InChI | InChI=1/C22H17N5OS/c28-18-11-13(19-6-3-9-29-19)10-17-20(18)21(27-22(26-17)24-12-25-27)15-7-8-23-16-5-2-1-4-14(15)16/h1-9,12-13,21H,10-11H2,(H,24,25,26)/t13-,21-/m0/s1/f/h26H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1587.232463 |
| Input SMILES | O=C1C[C@H](CC2=C1[C@@H](n1c(N2)ncn1)c1ccnc2c1cccc2)c1cccs1 |
| Number of orbitals | 473 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C22H17N5OS/c28-18-11-13(19-6-3-9-29-19)10-17-20(18)21(27-22(26-17)24-12-25-27)15-7-8-23-16-5-2-1-4-14(15)16/h1-9,12-13,21H,10-11H2,(H,24,25,26)/t13-,21-/m0/s1 |
| Total Energy | -1587.211688 |
| Entropy | 2.500252D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1587.210744 |
| Standard InChI Key | InChIKey=CKMKNQFZVCPGIX-ZSEKCTLFSA-N |
| Final Isomeric SMILES | O=C1C[C@H](CC2=C1[C@@H](N3N=C[N][C]3N2)C4=C[CH][N][C]5C=CC=C[C]45)c6sccc6 |
| SMILES | O=C1C[C@H](CC2=C1[C@@H]([N]1[C]([N][CH]=N1)N2)[C]1=[CH][CH][N][C]2[C]1[CH]=[CH][CH]=[CH]2)C1=[CH][CH]=CS1 |
| Gibbs energy | -1587.285289 |
| Thermal correction to Energy | 0.405184 |
| Thermal correction to Enthalpy | 0.406128 |
| Thermal correction to Gibbs energy | 0.331583 |
