GENERAL INFO

Title: 000001604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 5 S 3
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: -2181.73251859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4118 1.4908 -4.2610 6.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4623 -168.9588 -158.2869 -20.5717 -16.3780 -1.2969

JOB |

Energies

Energy Value Units
SCF Done: -2181.73251798 Eh
Zero-point correction 0.255953 Eh
Thermal correction to Energy 0.280226 Eh
Thermal correction to Enthalpy 0.281170 Eh
Thermal correction to Gibbs Free Energy 0.200014 Eh
Sum of electronic and zero-point Energies -2181.476565 Eh
Sum of electronic and thermal Energies -2181.452292 Eh
Sum of electronic and thermal Enthalpies -2181.451348 Eh
Sum of electronic and thermal Free Energies -2181.532504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4342 4.3992 0.9084 6.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2511 -160.0310 -165.4857 -0.5209 -27.2454 4.1841

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