GENERAL INFO

Title: 000079823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -776.365788111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7412 -1.3660 -0.3872 4.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6014 -56.9859 -61.6412 6.6040 0.2251 -0.1824

JOB |

Energies

Energy Value Units
SCF Done: -776.365793007 Eh
Zero-point correction 0.107632 Eh
Thermal correction to Energy 0.116449 Eh
Thermal correction to Enthalpy 0.117393 Eh
Thermal correction to Gibbs Free Energy 0.072948 Eh
Sum of electronic and zero-point Energies -776.258161 Eh
Sum of electronic and thermal Energies -776.249344 Eh
Sum of electronic and thermal Enthalpies -776.248400 Eh
Sum of electronic and thermal Free Energies -776.292845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6448 1.6514 0.0014 4.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0076 -57.5235 -61.6367 6.9727 -0.0453 0.0132

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