GENERAL INFO

Title: 000232040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O5S
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: -1384.70757502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6072 -2.8994 -7.9907 8.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2474 -139.6175 -133.5519 23.4008 -6.4657 6.5323

JOB |

Energies

Energy Value Units
SCF Done: -1384.70753630 Eh
Zero-point correction 0.233020 Eh
Thermal correction to Energy 0.252864 Eh
Thermal correction to Enthalpy 0.253808 Eh
Thermal correction to Gibbs Free Energy 0.181010 Eh
Sum of electronic and zero-point Energies -1384.474516 Eh
Sum of electronic and thermal Energies -1384.454673 Eh
Sum of electronic and thermal Enthalpies -1384.453729 Eh
Sum of electronic and thermal Free Energies -1384.526527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2052 -8.1202 -2.9766 8.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6054 -127.8609 -138.2595 9.6308 -24.6788 2.4536

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