GENERAL INFO

Title: 000069436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 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: -1023.65538288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7732 -1.0947 -3.4309 4.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7071 -89.5806 -86.4471 -10.3125 -12.2046 3.1410

JOB |

Energies

Energy Value Units
SCF Done: -1023.65542867 Eh
Zero-point correction 0.135030 Eh
Thermal correction to Energy 0.147739 Eh
Thermal correction to Enthalpy 0.148683 Eh
Thermal correction to Gibbs Free Energy 0.096148 Eh
Sum of electronic and zero-point Energies -1023.520399 Eh
Sum of electronic and thermal Energies -1023.507690 Eh
Sum of electronic and thermal Enthalpies -1023.506745 Eh
Sum of electronic and thermal Free Energies -1023.559281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7148 0.1385 3.6426 4.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6727 -76.7865 -89.5760 15.8496 7.1607 5.9782

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