GENERAL INFO

Title: 000081385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1078.84750949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0772 4.3566 2.9962 5.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9681 -90.0678 -89.6823 -11.2480 13.5170 -3.0629

JOB |

Energies

Energy Value Units
SCF Done: -1078.84753631 Eh
Zero-point correction 0.149510 Eh
Thermal correction to Energy 0.163931 Eh
Thermal correction to Enthalpy 0.164875 Eh
Thermal correction to Gibbs Free Energy 0.106810 Eh
Sum of electronic and zero-point Energies -1078.698026 Eh
Sum of electronic and thermal Energies -1078.683605 Eh
Sum of electronic and thermal Enthalpies -1078.682661 Eh
Sum of electronic and thermal Free Energies -1078.740727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 4.2731 3.1112 5.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4310 -90.3800 -90.6165 -13.0083 12.6849 -2.2916

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