GENERAL INFO

Title: 000073236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -793.512290212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4694 -0.7058 -0.5689 1.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8277 -53.3521 -63.4456 -6.0155 1.9013 2.1499

JOB |

Energies

Energy Value Units
SCF Done: -793.512302392 Eh
Zero-point correction 0.117305 Eh
Thermal correction to Energy 0.127326 Eh
Thermal correction to Enthalpy 0.128270 Eh
Thermal correction to Gibbs Free Energy 0.081209 Eh
Sum of electronic and zero-point Energies -793.394997 Eh
Sum of electronic and thermal Energies -793.384976 Eh
Sum of electronic and thermal Enthalpies -793.384032 Eh
Sum of electronic and thermal Free Energies -793.431093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4070 0.8561 -0.5176 1.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3753 -51.9027 -63.7068 -6.7265 -2.6300 -1.3022

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