GENERAL INFO

Title: 000135948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 5 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: -1270.63278379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9119 -4.9414 -5.5316 7.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8385 -116.3324 -113.1302 -21.9777 3.5865 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -1270.63282474 Eh
Zero-point correction 0.217622 Eh
Thermal correction to Energy 0.235936 Eh
Thermal correction to Enthalpy 0.236880 Eh
Thermal correction to Gibbs Free Energy 0.169183 Eh
Sum of electronic and zero-point Energies -1270.415203 Eh
Sum of electronic and thermal Energies -1270.396889 Eh
Sum of electronic and thermal Enthalpies -1270.395944 Eh
Sum of electronic and thermal Free Energies -1270.463642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8600 -5.5723 4.9255 7.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6040 -117.5542 -113.6604 23.0231 5.9767 -1.5838

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