| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)CC=C)C)/C=N/Nc2[nH]nc(n2)SCCC(=O)NCc3ccc(cc3)OC |
| Molar mass | 468.20559 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59876 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.531761 |
| InChI | InChI=1/C22H28N8O2S/c1-5-11-30-16(3)19(15(2)29-30)14-24-26-21-25-22(28-27-21)33-12-10-20(31)23-13-17-6-8-18(32-4)9-7-17/h5-9,14H,1,10-13H2,2-4H3,(H,23,31)(H2,25,26,27,28)/b24-14+/f/h23,26-27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1831.609712 |
| Input SMILES | C=CCn1nc(c(c1C)/C=N/Nc1[nH]nc(n1)SCCC(=O)NCc1ccc(cc1)OC)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C22H28N8O2S/c1-5-11-30-16(3)19(15(2)29-30)14-24-26-21-25-22(28-27-21)33-12-10-20(31)23-13-17-6-8-18(32-4)9-7-17/h5-9,14H,1,10-13H2,2-4H3,(H,23,31)(H2,25,26,27,28)/b24-14+ |
| Total Energy | -1831.576961 |
| Entropy | 3.644608D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1831.576017 |
| Standard InChI Key | InChIKey=OYWFLBDNBJONOD-ZVHZXABRSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CNC(=O)CCS[C]2[N]N[C]([N]2)N/N=C/[C]3[C](C)[N]N(CC=C)[C]3C |
| SMILES | C=CC[N]1[N][C]([C]([C]1C)/C=N/N[C]1[N][C]([N]N1)SCCC(=O)NC[C]1[CH][CH][C]([CH][CH]1)OC)C |
| Gibbs energy | -1831.684681 |
| Thermal correction to Energy | 0.564512 |
| Thermal correction to Enthalpy | 0.565457 |
| Thermal correction to Gibbs energy | 0.456792 |
