GENERAL INFO

Title: 000077858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53541
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: -792.364537435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5628 3.1938 0.0022 5.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1938 -59.8130 -60.1880 7.8534 -0.0137 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -792.364507636 Eh
Zero-point correction 0.094349 Eh
Thermal correction to Energy 0.102560 Eh
Thermal correction to Enthalpy 0.103504 Eh
Thermal correction to Gibbs Free Energy 0.060579 Eh
Sum of electronic and zero-point Energies -792.270159 Eh
Sum of electronic and thermal Energies -792.261947 Eh
Sum of electronic and thermal Enthalpies -792.261003 Eh
Sum of electronic and thermal Free Energies -792.303928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3933 -3.4233 0.0056 5.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8187 -60.4593 -60.1879 -7.1697 0.0337 -0.0012

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