GENERAL INFO

Title: 000238740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2OS
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: -776.364946895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1240 3.9625 0.4047 4.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3545 -55.9087 -61.6512 -9.0860 -0.4808 -0.1264

JOB |

Energies

Energy Value Units
SCF Done: -776.364952107 Eh
Zero-point correction 0.107644 Eh
Thermal correction to Energy 0.116420 Eh
Thermal correction to Enthalpy 0.117364 Eh
Thermal correction to Gibbs Free Energy 0.073006 Eh
Sum of electronic and zero-point Energies -776.257308 Eh
Sum of electronic and thermal Energies -776.248532 Eh
Sum of electronic and thermal Enthalpies -776.247588 Eh
Sum of electronic and thermal Free Energies -776.291946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8337 4.1248 0.0042 4.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0884 -56.4380 -61.6296 10.5294 -0.0523 0.0073

Report data Creative Commons License
This HTML file Creative Commons License