GENERAL INFO

Title: 000054547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34744
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: -2101.16709123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2654 -1.1284 5.2992 5.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8722 -174.2635 -182.8049 -3.6933 2.7506 -7.3264

JOB |

Energies

Energy Value Units
SCF Done: -2101.16701157 Eh
Zero-point correction 0.320377 Eh
Thermal correction to Energy 0.349856 Eh
Thermal correction to Enthalpy 0.350801 Eh
Thermal correction to Gibbs Free Energy 0.253719 Eh
Sum of electronic and zero-point Energies -2100.846634 Eh
Sum of electronic and thermal Energies -2100.817155 Eh
Sum of electronic and thermal Enthalpies -2100.816211 Eh
Sum of electronic and thermal Free Energies -2100.913292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9146 2.2321 5.0144 5.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1296 -168.2910 -182.7802 -10.5721 -2.1178 8.3915

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