GENERAL INFO

Title: 000274292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3OS
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: -792.367113712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1791 -1.2500 -0.0973 1.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3933 -62.2123 -60.0061 -11.8462 -1.1561 -0.3777

JOB |

Energies

Energy Value Units
SCF Done: -792.367131537 Eh
Zero-point correction 0.094969 Eh
Thermal correction to Energy 0.103909 Eh
Thermal correction to Enthalpy 0.104853 Eh
Thermal correction to Gibbs Free Energy 0.060207 Eh
Sum of electronic and zero-point Energies -792.272162 Eh
Sum of electronic and thermal Energies -792.263223 Eh
Sum of electronic and thermal Enthalpies -792.262279 Eh
Sum of electronic and thermal Free Energies -792.306924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2636 -1.1685 0.0152 1.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1466 -63.7954 -59.9537 -11.7198 0.0160 0.0031

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