GENERAL INFO

Title: 000176886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 5 S 2
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: -1553.10154329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3747 -2.9574 2.7955 4.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1685 -112.1892 -107.4098 -9.6330 -24.8383 -3.8832

JOB |

Energies

Energy Value Units
SCF Done: -1553.10155205 Eh
Zero-point correction 0.175051 Eh
Thermal correction to Energy 0.193869 Eh
Thermal correction to Enthalpy 0.194814 Eh
Thermal correction to Gibbs Free Energy 0.124676 Eh
Sum of electronic and zero-point Energies -1552.926501 Eh
Sum of electronic and thermal Energies -1552.907683 Eh
Sum of electronic and thermal Enthalpies -1552.906738 Eh
Sum of electronic and thermal Free Energies -1552.976876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2450 4.0814 0.4958 4.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9512 -102.0380 -116.6310 -12.9305 23.9948 -1.4995

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