GENERAL INFO

Title: 000107828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1723.00598483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 2.5024 -4.1531 4.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1852 -165.2323 -165.3905 -9.5606 -9.4218 -0.9190

JOB |

Energies

Energy Value Units
SCF Done: -1723.00597949 Eh
Zero-point correction 0.306607 Eh
Thermal correction to Energy 0.333601 Eh
Thermal correction to Enthalpy 0.334545 Eh
Thermal correction to Gibbs Free Energy 0.246525 Eh
Sum of electronic and zero-point Energies -1722.699373 Eh
Sum of electronic and thermal Energies -1722.672379 Eh
Sum of electronic and thermal Enthalpies -1722.671435 Eh
Sum of electronic and thermal Free Energies -1722.759455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8645 -2.6162 -4.0316 4.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6104 -164.6796 -166.8068 -11.4753 8.2862 0.0889

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