GENERAL INFO

Title: 000080335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1384.84675546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0001 -8.4434 0.9948 8.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1543 -122.4280 -125.9440 -29.3474 -16.7073 -9.1399

JOB |

Energies

Energy Value Units
SCF Done: -1384.84680481 Eh
Zero-point correction 0.235050 Eh
Thermal correction to Energy 0.254836 Eh
Thermal correction to Enthalpy 0.255780 Eh
Thermal correction to Gibbs Free Energy 0.184817 Eh
Sum of electronic and zero-point Energies -1384.611755 Eh
Sum of electronic and thermal Energies -1384.591969 Eh
Sum of electronic and thermal Enthalpies -1384.591025 Eh
Sum of electronic and thermal Free Energies -1384.661988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6347 8.3252 0.1164 8.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0732 -122.6638 -127.2481 27.4324 19.6116 -9.3514

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