GENERAL INFO

Title: 000158860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 3 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: -1135.19088278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5013 2.9949 0.6911 6.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1295 -111.6399 -108.1579 -4.7102 -3.8968 3.0454

JOB |

Energies

Energy Value Units
SCF Done: -1135.19086654 Eh
Zero-point correction 0.175590 Eh
Thermal correction to Energy 0.190746 Eh
Thermal correction to Enthalpy 0.191690 Eh
Thermal correction to Gibbs Free Energy 0.132506 Eh
Sum of electronic and zero-point Energies -1135.015276 Eh
Sum of electronic and thermal Energies -1135.000120 Eh
Sum of electronic and thermal Enthalpies -1134.999176 Eh
Sum of electronic and thermal Free Energies -1135.058361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6753 2.7078 -0.4077 6.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4962 -110.0709 -108.2189 4.9230 -3.3981 -3.8514

Report data Creative Commons License
This HTML file Creative Commons License