| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1nc(no1)c2ccc([nH+]c2)N3CCN(CC3)C(=O)c4ccc(o4)Br |
| Molar mass | 446.08278 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.41125 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.424054 |
| InChI | InChI=1/C19H21BrN5O3/c1-12(2)18-22-17(23-28-18)13-3-6-16(21-11-13)24-7-9-25(10-8-24)19(26)14-4-5-15(20)27-14/h3-6,11-12,21H,7-10H2,1-2H3 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -3797.779637 |
| Input SMILES | Brc1ccc(o1)C(=O)N1CCN(CC1)c1ccc(c[nH+]1)c1noc(n1)C(C)C |
| Number of orbitals | 477 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C19H21BrN5O3/c1-12(2)18-22-17(23-28-18)13-3-6-16(21-11-13)24-7-9-25(10-8-24)19(26)14-4-5-15(20)27-14/h3-6,11-12,21H,7-10H2,1-2H3 |
| Total Energy | -3797.755678 |
| Entropy | 2.837230D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3797.754734 |
| Standard InChI Key | InChIKey=XBQDZOOXHRJLTQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[C]1[N][C]([N]O1)C2=CN[C](C=C2)N3CCN(CC3)C(=O)c4oc(Br)cc4 |
| SMILES | O=C(C1=[CH][CH]=C(O1)Br)N1CC[N@@]([C]2[CH]=[CH][C](=CN2)[C]2[N]O[C]([N]2)C(C)C)CC1 |
| Gibbs energy | -3797.839326 |
| Thermal correction to Energy | 0.448013 |
| Thermal correction to Enthalpy | 0.448957 |
| Thermal correction to Gibbs energy | 0.364365 |
