GENERAL INFO

Title: 000129941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 1 S 1
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: -985.034877542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9135 1.4573 -1.4264 2.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8978 -76.7781 -90.7618 -0.7960 -5.1811 1.3838

JOB |

Energies

Energy Value Units
SCF Done: -985.034895757 Eh
Zero-point correction 0.170096 Eh
Thermal correction to Energy 0.182408 Eh
Thermal correction to Enthalpy 0.183352 Eh
Thermal correction to Gibbs Free Energy 0.130733 Eh
Sum of electronic and zero-point Energies -984.864800 Eh
Sum of electronic and thermal Energies -984.852488 Eh
Sum of electronic and thermal Enthalpies -984.851544 Eh
Sum of electronic and thermal Free Energies -984.904163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9307 1.3673 1.5025 2.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7331 -76.9437 -90.2766 0.0457 -3.3149 -0.4674

Report data Creative Commons License
This HTML file Creative Commons License