GENERAL INFO

Title: 000240367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N5O4S
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: -1244.65936776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6789 -2.4641 -3.2885 4.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0201 -115.7119 -113.0966 -26.4424 6.7450 8.5191

JOB |

Energies

Energy Value Units
SCF Done: -1244.65938806 Eh
Zero-point correction 0.197636 Eh
Thermal correction to Energy 0.216401 Eh
Thermal correction to Enthalpy 0.217345 Eh
Thermal correction to Gibbs Free Energy 0.148466 Eh
Sum of electronic and zero-point Energies -1244.461752 Eh
Sum of electronic and thermal Energies -1244.442987 Eh
Sum of electronic and thermal Enthalpies -1244.442043 Eh
Sum of electronic and thermal Free Energies -1244.510922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9971 -2.1609 -3.9250 4.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3561 -131.8861 -109.7988 -12.7211 -1.1483 4.2325

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