GENERAL INFO

Title: 000073139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -1157.41213543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6292 -0.1354 -1.1948 2.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3426 -118.0552 -103.0548 -7.0146 -3.5579 -2.4971

JOB |

Energies

Energy Value Units
SCF Done: -1157.41214251 Eh
Zero-point correction 0.196314 Eh
Thermal correction to Energy 0.211429 Eh
Thermal correction to Enthalpy 0.212373 Eh
Thermal correction to Gibbs Free Energy 0.151894 Eh
Sum of electronic and zero-point Energies -1157.215829 Eh
Sum of electronic and thermal Energies -1157.200714 Eh
Sum of electronic and thermal Enthalpies -1157.199769 Eh
Sum of electronic and thermal Free Energies -1157.260249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6100 -0.0273 -1.2421 2.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0121 -117.8385 -103.4681 -6.0775 4.2206 3.5826

Report data Creative Commons License
This HTML file Creative Commons License