| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1csc2n1c(c(n2)C)CNc3cccc(c3)I |
| Molar mass | 382.99124 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 11.30134 |
| Number of basis functions | 227 |
| Zero Point Vibrational Energy | 0.277035 |
| InChI | InChI=1/C14H14IN3S/c1-9-8-19-14-17-10(2)13(18(9)14)7-16-12-5-3-4-11(15)6-12/h3-6,8,16H,7H2,1-2H3 |
| Number of occupied orbitals | 94 |
| Energy at 0K | -7980.834477 |
| Input SMILES | Ic1cccc(c1)NCc1c(C)nc2n1c(C)cs2 |
| Number of orbitals | 227 |
| Number of virtual orbitals | 133 |
| Standard InChI | InChI=1S/C14H14IN3S/c1-9-8-19-14-17-10(2)13(18(9)14)7-16-12-5-3-4-11(15)6-12/h3-6,8,16H,7H2,1-2H3 |
| Total Energy | -7980.817743 |
| Entropy | 2.206976D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -7980.816799 |
| Standard InChI Key | InChIKey=AYKKWYJNFDTDTM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(CN[C]2[CH][CH][CH][C](I)[CH]2)N3[C]([N]1)SC=C3C |
| SMILES | CC1=CS[C]2[N][C](=C(N12)CN[C]1[CH][CH][CH][C]([CH]1)I)C |
| Gibbs energy | -7980.8826 |
| Thermal correction to Energy | 0.293768 |
| Thermal correction to Enthalpy | 0.294712 |
| Thermal correction to Gibbs energy | 0.228911 |
