Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | c1c(cnc(c1C(=O)N[C@@H]2CCS(=O)(=O)C2)NN)Br |
Molar mass | 347.98917 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.57861 |
Number of basis functions | 330 |
Zero Point Vibrational Energy | 0.26345 |
InChI | InChI=1/C10H13BrN4O3S/c11-6-3-8(9(15-12)13-4-6)10(16)14-7-1-2-19(17,18)5-7/h3-4,7H,1-2,5,12H2,(H,13,15)(H,14,16)/t7-/m1/s1/f/h14-15H |
Number of occupied orbitals | 88 |
Energy at 0K | -3795.677879 |
Input SMILES | NNc1ncc(cc1C(=O)N[C@@H]1CCS(=O)(=O)C1)Br |
Number of orbitals | 330 |
Number of virtual orbitals | 242 |
Standard InChI | InChI=1S/C10H13BrN4O3S/c11-6-3-8(9(15-12)13-4-6)10(16)14-7-1-2-19(17,18)5-7/h3-4,7H,1-2,5,12H2,(H,13,15)(H,14,16)/t7-/m1/s1 |
Total Energy | -3795.66054 |
Entropy | 2.259198D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -3795.659596 |
Standard InChI Key | InChIKey=RUIIJRCGJKYCGF-SSDOTTSWSA-N |
Final Isomeric SMILES | NN[C]1[N][CH][C](Br)[CH][C]1C(=O)N[C@@H]2CC[S](=O)(=O)C2 |
SMILES | NN[C]1[N][CH][C]([CH][C]1C(=O)N[C@@H]1CCS(=O)(=O)C1)Br |
Gibbs energy | -3795.726954 |
Thermal correction to Energy | 0.280789 |
Thermal correction to Enthalpy | 0.281733 |
Thermal correction to Gibbs energy | 0.214375 |