GENERAL INFO

Title: 000046372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 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: -855.849786306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4964 0.4241 -0.0551 1.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4517 -74.7704 -82.8698 -1.3314 -0.1304 -0.0268

JOB |

Energies

Energy Value Units
SCF Done: -855.849814395 Eh
Zero-point correction 0.170449 Eh
Thermal correction to Energy 0.181716 Eh
Thermal correction to Enthalpy 0.182660 Eh
Thermal correction to Gibbs Free Energy 0.132739 Eh
Sum of electronic and zero-point Energies -855.679365 Eh
Sum of electronic and thermal Energies -855.668098 Eh
Sum of electronic and thermal Enthalpies -855.667154 Eh
Sum of electronic and thermal Free Energies -855.717075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5199 -0.3297 0.0551 1.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8480 -74.9483 -82.8691 -0.2784 0.1494 -0.0480

Report data Creative Commons License
This HTML file Creative Commons License