| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(c1nc2ccccc2s1)C(=O)C[NH+](C)CC(=O)Nc3ccccc3Br |
| Molar mass | 461.06468 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69236 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.432858 |
| InChI | InChI=1/C20H22BrN4O2S/c1-3-25(20-23-16-10-6-7-11-17(16)28-20)19(27)13-24(2)12-18(26)22-15-9-5-4-8-14(15)21/h4-11,24H,3,12-13H2,1-2H3,(H,22,26)/f/h22H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -4104.497292 |
| Input SMILES | CCN(c1nc2c(s1)cccc2)C(=O)C[NH+](CC(=O)Nc1ccccc1Br)C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C20H22BrN4O2S/c1-3-25(20-23-16-10-6-7-11-17(16)28-20)19(27)13-24(2)12-18(26)22-15-9-5-4-8-14(15)21/h4-11,24H,3,12-13H2,1-2H3,(H,22,26) |
| Total Energy | -4104.472454 |
| Entropy | 2.903941D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4104.47151 |
| Standard InChI Key | InChIKey=LPSKXWGJTMIKCP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(C(=O)C[NH](C)CC(=O)N[C]1[CH][CH][CH][CH][C]1Br)C2=N[C]3[CH][CH][CH][CH][C]3S2 |
| SMILES | CC[N]([C](=O)C[NH](C[C]([NH][C]1[CH][CH][CH][CH][C]1Br)=O)C)C1=N[C]2[C]([CH][CH][CH][CH]2)S1 |
| Gibbs energy | -4104.558091 |
| Thermal correction to Energy | 0.457695 |
| Thermal correction to Enthalpy | 0.458639 |
| Thermal correction to Gibbs energy | 0.372058 |
