GENERAL INFO

Title: 000080635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1309.68823105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4066 8.1793 0.7731 8.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8074 -119.1792 -116.9090 29.6119 15.6392 -9.2049

JOB |

Energies

Energy Value Units
SCF Done: -1309.68817991 Eh
Zero-point correction 0.230871 Eh
Thermal correction to Energy 0.249937 Eh
Thermal correction to Enthalpy 0.250881 Eh
Thermal correction to Gibbs Free Energy 0.181178 Eh
Sum of electronic and zero-point Energies -1309.457309 Eh
Sum of electronic and thermal Energies -1309.438243 Eh
Sum of electronic and thermal Enthalpies -1309.437298 Eh
Sum of electronic and thermal Free Energies -1309.507002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8194 7.9778 -1.3027 8.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4563 -119.2063 -117.6937 -28.7964 16.8207 9.6380

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