GENERAL INFO

Title: 000094839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -792.351732821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1932 6.5602 -0.0041 6.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9769 -65.0899 -60.0726 3.3324 -0.0249 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -792.351732803 Eh
Zero-point correction 0.093531 Eh
Thermal correction to Energy 0.100880 Eh
Thermal correction to Enthalpy 0.101824 Eh
Thermal correction to Gibbs Free Energy 0.060840 Eh
Sum of electronic and zero-point Energies -792.258202 Eh
Sum of electronic and thermal Energies -792.250853 Eh
Sum of electronic and thermal Enthalpies -792.249909 Eh
Sum of electronic and thermal Free Energies -792.290893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7091 -6.6300 0.0073 6.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3463 -67.5421 -60.0727 -5.3694 0.0267 -0.0028

Report data Creative Commons License
This HTML file Creative Commons License