GENERAL INFO

Title: 000298929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5N5O7S
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: -1580.70632788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6028 1.3260 -0.4778 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7625 -161.9537 -136.1382 3.5460 -3.7609 -0.9773

JOB |

Energies

Energy Value Units
SCF Done: -1580.70633084 Eh
Zero-point correction 0.161987 Eh
Thermal correction to Energy 0.182142 Eh
Thermal correction to Enthalpy 0.183086 Eh
Thermal correction to Gibbs Free Energy 0.108483 Eh
Sum of electronic and zero-point Energies -1580.544343 Eh
Sum of electronic and thermal Energies -1580.524189 Eh
Sum of electronic and thermal Enthalpies -1580.523244 Eh
Sum of electronic and thermal Free Energies -1580.597848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6113 1.2766 0.5743 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1323 -162.1623 -136.0641 -4.1299 -2.7191 -0.4121

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