GENERAL INFO

Title: 000236570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2S
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: -778.487367802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2025 -1.1784 -2.6693 3.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8710 -65.0729 -67.5683 -11.4012 -9.5773 -1.5155

JOB |

Energies

Energy Value Units
SCF Done: -778.487357607 Eh
Zero-point correction 0.134165 Eh
Thermal correction to Energy 0.145118 Eh
Thermal correction to Enthalpy 0.146062 Eh
Thermal correction to Gibbs Free Energy 0.096001 Eh
Sum of electronic and zero-point Energies -778.353193 Eh
Sum of electronic and thermal Energies -778.342239 Eh
Sum of electronic and thermal Enthalpies -778.341295 Eh
Sum of electronic and thermal Free Energies -778.391357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1461 1.3341 -2.6417 3.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5115 -65.5570 -67.8297 -11.6826 9.6526 1.5784

Report data Creative Commons License
This HTML file Creative Commons License