GENERAL INFO

Title: 000123816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 5 O 6 S 2
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: -2101.16804348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1800 1.5200 -3.7541 4.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3874 -184.2355 -166.7941 -3.0301 -6.4194 2.1086

JOB |

Energies

Energy Value Units
SCF Done: -2101.16801674 Eh
Zero-point correction 0.320788 Eh
Thermal correction to Energy 0.350097 Eh
Thermal correction to Enthalpy 0.351041 Eh
Thermal correction to Gibbs Free Energy 0.255509 Eh
Sum of electronic and zero-point Energies -2100.847229 Eh
Sum of electronic and thermal Energies -2100.817920 Eh
Sum of electronic and thermal Enthalpies -2100.816976 Eh
Sum of electronic and thermal Free Energies -2100.912508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0928 4.0527 -0.0396 4.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1390 -168.5215 -178.5891 -6.8736 -12.1698 10.0849

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