GENERAL INFO

Title: 000258715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N5OS
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: -902.922648503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8182 -1.6001 0.0029 1.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0550 -69.6523 -70.7125 2.2937 -0.0077 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -902.922659230 Eh
Zero-point correction 0.128472 Eh
Thermal correction to Energy 0.140146 Eh
Thermal correction to Enthalpy 0.141090 Eh
Thermal correction to Gibbs Free Energy 0.090115 Eh
Sum of electronic and zero-point Energies -902.794187 Eh
Sum of electronic and thermal Energies -902.782513 Eh
Sum of electronic and thermal Enthalpies -902.781569 Eh
Sum of electronic and thermal Free Energies -902.832544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9513 1.5247 -0.0001 1.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2228 -68.5727 -70.7128 -1.8358 0.0045 0.0049

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