GENERAL INFO

Title: 000290042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O2S
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: -891.902641085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5318 5.2195 -0.0014 5.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0248 -73.5282 -72.0677 3.7446 0.0110 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -891.902641865 Eh
Zero-point correction 0.160025 Eh
Thermal correction to Energy 0.172413 Eh
Thermal correction to Enthalpy 0.173357 Eh
Thermal correction to Gibbs Free Energy 0.119929 Eh
Sum of electronic and zero-point Energies -891.742617 Eh
Sum of electronic and thermal Energies -891.730229 Eh
Sum of electronic and thermal Enthalpies -891.729285 Eh
Sum of electronic and thermal Free Energies -891.782713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2600 -5.3428 0.0012 5.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0252 -72.5710 -72.0677 3.5453 -0.0044 0.0006

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