| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1N)N(CCC2)C(=O)c3ccc(s3)Br |
| Molar mass | 335.9932 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23358 |
| Number of basis functions | 330 |
| Zero Point Vibrational Energy | 0.265566 |
| InChI | InChI=1/C14H13BrN2OS/c15-13-6-5-12(19-13)14(18)17-7-1-2-9-3-4-10(16)8-11(9)17/h3-6,8H,1-2,7,16H2 |
| Number of occupied orbitals | 85 |
| Energy at 0K | -3688.607255 |
| Input SMILES | Nc1ccc2c(c1)N(CCC2)C(=O)c1ccc(s1)Br |
| Number of orbitals | 330 |
| Number of virtual orbitals | 245 |
| Standard InChI | InChI=1S/C14H13BrN2OS/c15-13-6-5-12(19-13)14(18)17-7-1-2-9-3-4-10(16)8-11(9)17/h3-6,8H,1-2,7,16H2 |
| Total Energy | -3688.591308 |
| Entropy | 2.126513D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3688.590364 |
| Standard InChI Key | InChIKey=JVJCWNGSALBMMH-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][C]2CCCN([C]2[CH]1)C(=O)c3sc(Br)cc3 |
| SMILES | N[C]1[CH][C]2[C]([CH][CH]1)CCCN2C(=O)C1=[CH][CH]=C(S1)Br |
| Gibbs energy | -3688.653766 |
| Thermal correction to Energy | 0.281513 |
| Thermal correction to Enthalpy | 0.282457 |
| Thermal correction to Gibbs energy | 0.219055 |
