GENERAL INFO

Title: 000201156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 4 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: -1271.66894030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2076 -4.4326 1.5406 16.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7004 -105.1279 -127.5051 22.5015 -12.3208 0.4637

JOB |

Energies

Energy Value Units
SCF Done: -1271.66895083 Eh
Zero-point correction 0.222186 Eh
Thermal correction to Energy 0.241016 Eh
Thermal correction to Enthalpy 0.241961 Eh
Thermal correction to Gibbs Free Energy 0.172717 Eh
Sum of electronic and zero-point Energies -1271.446765 Eh
Sum of electronic and thermal Energies -1271.427934 Eh
Sum of electronic and thermal Enthalpies -1271.426990 Eh
Sum of electronic and thermal Free Energies -1271.496233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3610 4.1187 -0.2216 16.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9935 -104.3255 -125.8198 -21.1972 4.8194 4.2820

Report data Creative Commons License
This HTML file Creative Commons License