GENERAL INFO

Title: 000238575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3S
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: -756.502433576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3852 -1.9262 0.0747 2.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4092 -57.4889 -63.6689 9.3242 -0.4775 -0.3338

JOB |

Energies

Energy Value Units
SCF Done: -756.502438676 Eh
Zero-point correction 0.119900 Eh
Thermal correction to Energy 0.129026 Eh
Thermal correction to Enthalpy 0.129970 Eh
Thermal correction to Gibbs Free Energy 0.085237 Eh
Sum of electronic and zero-point Energies -756.382539 Eh
Sum of electronic and thermal Energies -756.373413 Eh
Sum of electronic and thermal Enthalpies -756.372469 Eh
Sum of electronic and thermal Free Energies -756.417201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2934 -1.9903 0.0118 2.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4900 -57.1522 -63.6858 10.2049 -0.0302 -0.0233

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