GENERAL INFO

Title: 000042631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -756.701402175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0627 1.4373 1.8398 2.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7371 -58.1012 -55.7737 -4.9996 -1.4470 6.7506

JOB |

Energies

Energy Value Units
SCF Done: -756.701387174 Eh
Zero-point correction 0.132824 Eh
Thermal correction to Energy 0.143095 Eh
Thermal correction to Enthalpy 0.144039 Eh
Thermal correction to Gibbs Free Energy 0.097049 Eh
Sum of electronic and zero-point Energies -756.568563 Eh
Sum of electronic and thermal Energies -756.558292 Eh
Sum of electronic and thermal Enthalpies -756.557348 Eh
Sum of electronic and thermal Free Energies -756.604338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2211 0.7742 -2.1189 2.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0952 -58.9244 -52.8443 6.3065 -3.0028 -2.8948

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