GENERAL INFO

Title: 000121690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1118.12345835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7885 -5.8274 -4.1051 8.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8005 -102.1266 -95.2405 -16.6080 17.7638 -1.3323

JOB |

Energies

Energy Value Units
SCF Done: -1118.12347876 Eh
Zero-point correction 0.178672 Eh
Thermal correction to Energy 0.194107 Eh
Thermal correction to Enthalpy 0.195051 Eh
Thermal correction to Gibbs Free Energy 0.135526 Eh
Sum of electronic and zero-point Energies -1117.944807 Eh
Sum of electronic and thermal Energies -1117.929372 Eh
Sum of electronic and thermal Enthalpies -1117.928428 Eh
Sum of electronic and thermal Free Energies -1117.987952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8803 -5.5016 4.4541 8.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3655 -102.9636 -95.8852 18.7770 15.9497 0.8254

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