GENERAL INFO

Title: 000129260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 8 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: -1556.12489491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3377 -2.5689 -1.4015 2.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7977 -147.1679 -150.8646 -10.0484 15.2121 1.3981

JOB |

Energies

Energy Value Units
SCF Done: -1556.12487842 Eh
Zero-point correction 0.248805 Eh
Thermal correction to Energy 0.272445 Eh
Thermal correction to Enthalpy 0.273389 Eh
Thermal correction to Gibbs Free Energy 0.189174 Eh
Sum of electronic and zero-point Energies -1555.876074 Eh
Sum of electronic and thermal Energies -1555.852433 Eh
Sum of electronic and thermal Enthalpies -1555.851489 Eh
Sum of electronic and thermal Free Energies -1555.935704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4093 2.5301 -1.4523 2.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8104 -147.4437 -150.0278 -10.7086 -15.3765 -1.6510

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