GENERAL INFO

Title: 000129935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1157.56976455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9467 -1.1462 2.1671 2.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0876 -100.4331 -97.6351 2.9193 -2.8446 1.7991

JOB |

Energies

Energy Value Units
SCF Done: -1157.56976820 Eh
Zero-point correction 0.208262 Eh
Thermal correction to Energy 0.225148 Eh
Thermal correction to Enthalpy 0.226092 Eh
Thermal correction to Gibbs Free Energy 0.163318 Eh
Sum of electronic and zero-point Energies -1157.361506 Eh
Sum of electronic and thermal Energies -1157.344621 Eh
Sum of electronic and thermal Enthalpies -1157.343676 Eh
Sum of electronic and thermal Free Energies -1157.406451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9247 -1.2839 -2.0986 2.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2360 -100.9030 -97.2784 -2.4576 -2.8361 -1.8770

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