GENERAL INFO

Title: 000083011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 O 7 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: -1798.94524326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4506 -0.0299 -0.5857 2.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2476 -163.0103 -186.6032 -3.4184 12.9496 8.5260

JOB |

Energies

Energy Value Units
SCF Done: -1798.94531100 Eh
Zero-point correction 0.315128 Eh
Thermal correction to Energy 0.343488 Eh
Thermal correction to Enthalpy 0.344433 Eh
Thermal correction to Gibbs Free Energy 0.254645 Eh
Sum of electronic and zero-point Energies -1798.630183 Eh
Sum of electronic and thermal Energies -1798.601823 Eh
Sum of electronic and thermal Enthalpies -1798.600879 Eh
Sum of electronic and thermal Free Energies -1798.690666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3654 0.2220 0.8382 2.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2763 -180.5489 -173.6656 20.3213 -0.2740 13.6758

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