GENERAL INFO

Title: 000227469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5S
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: -903.929314775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5792 -0.8375 0.3557 1.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4704 -62.9411 -77.9705 -15.2748 4.8584 -6.3510

JOB |

Energies

Energy Value Units
SCF Done: -903.929314184 Eh
Zero-point correction 0.137464 Eh
Thermal correction to Energy 0.148222 Eh
Thermal correction to Enthalpy 0.149166 Eh
Thermal correction to Gibbs Free Energy 0.100717 Eh
Sum of electronic and zero-point Energies -903.791850 Eh
Sum of electronic and thermal Energies -903.781093 Eh
Sum of electronic and thermal Enthalpies -903.780148 Eh
Sum of electronic and thermal Free Energies -903.828597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6510 0.7723 -0.0007 1.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2948 -63.9085 -80.2539 17.1020 0.0020 0.0042

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